(4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione

C7H10O3S2 — CID 139051898

IUPAC(4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione
SMILESCO[C@@H]1C[C@@H]2OC(=S)SC[C@H]2O1
InChIInChI=1S/C7H10O3S2/c1-8-6-2-4-5(9-6)3-12-7(11)10-4/h4-6H,2-3H2,1H3/t4-,5+,6-/m0/s1
InChIKeyIYMOEFUVBISMCF-JKUQZMGJSA-N
MW206.29 g/mol
LogP1.16
Rot. Bonds1

About (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione

(4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione (PubChem CID 139051898) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione.

Molecular Properties

Compound Name(4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione
PubChem CID139051898
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Name(4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione
SMILESCO[C@@H]1C[C@@H]2OC(=S)SC[C@H]2O1
InChIInChI=1S/C7H10O3S2/c1-8-6-2-4-5(9-6)3-12-7(11)10-4/h4-6H,2-3H2,1H3/t4-,5+,6-/m0/s1
InChIKeyIYMOEFUVBISMCF-JKUQZMGJSA-N
XLogP1.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione?
The IUPAC name of (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione (CID 139051898) is (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione.
What is the SMILES notation for (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione?
The canonical SMILES for (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione is CO[C@@H]1C[C@@H]2OC(=S)SC[C@H]2O1.
What is the InChIKey of (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione?
The InChIKey is IYMOEFUVBISMCF-JKUQZMGJSA-N. The full InChI is InChI=1S/C7H10O3S2/c1-8-6-2-4-5(9-6)3-12-7(11)10-4/h4-6H,2-3H2,1H3/t4-,5+,6-/m0/s1.
What are the key properties of (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione?
(4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione has a molecular weight of 206.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione is sourced from PubChem (CID 139051898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).